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Te Doped Indium (II) Selenide Photocatalyst for Water Splitting: A First Principles Study

Graphene like 2D materials have attracted tremendous attention in the field of photocatalytic water splitting. Indium Selenide (InSe) is one such potential material. Here, we report the effect of Tellurium on InSe monolayer for the photocatalytic water splitting by means of density functional calculations. The calculated bandgaps fall within the visible region of the solar spectrum indicating these materials could absorb a significant amount of solar light. Density of states calculations show that the covalent character is present between the atoms which is typical for the layered system. The band alignment with respect to redox potentials show that Te doped InSe is more favorable for the hydrogen reduction reaction than the pristine InSe monolayer. Our overall results show that Te substitution improves the photocatalytic water splitting ability in InSe monolayer.